4-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 662945
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c12c(ncn(c1=O)C(c1[nH]c(=O)[nH]n1)C)sc1c2CCCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1cnc2c(c1=O)c1CCCCc1s2)C
• InChI: InChI=1S/C14H15N5O2S/c1-7(11-16-14(21)18-17-11)19-6-15-12-10(13(19)20)8-4-2-3-5-9(8)22-12/h6-7H,2-5H2,1H3,(H2,16,17,18,21)
• InChIKey: LNXNQFNNYOBAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.373701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.189097
• LogD (pH = 7.4): 2.1493876
• Log P: 2.1897843
• 摩尔折射率: 82.5825 cm^3
• 极化性: 29.983837 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.51
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 2